5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid

C15H10ClFN4O2 — CID 45121030

IUPAC5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3F)[nH]2)n1
InChIInChI=1S/C15H10ClFN4O2/c16-7-1-2-8(10(17)5-7)13-9(14(22)23)6-12(20-13)11-3-4-19-15(18)21-11/h1-6,20H,(H,22,23)(H2,18,19,21)
InChIKeyJRHRWJBZZLKOIJ-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.21
Rot. Bonds3

About 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid

5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 45121030) has the molecular formula C15H10ClFN4O2 and a molecular weight of 332.72 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID45121030
Molecular FormulaC15H10ClFN4O2
Molecular Weight332.72 g/mol
Exact Mass332.05
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3F)[nH]2)n1
InChIInChI=1S/C15H10ClFN4O2/c16-7-1-2-8(10(17)5-7)13-9(14(22)23)6-12(20-13)11-3-4-19-15(18)21-11/h1-6,20H,(H,22,23)(H2,18,19,21)
InChIKeyJRHRWJBZZLKOIJ-UHFFFAOYSA-N
XLogP3.21
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid (CID 45121030) is 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid is Nc1nccc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3F)[nH]2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is JRHRWJBZZLKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O2/c16-7-1-2-8(10(17)5-7)13-9(14(22)23)6-12(20-13)11-3-4-19-15(18)21-11/h1-6,20H,(H,22,23)(H2,18,19,21).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 332.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 45121030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).